2-[4-[[9-(cyclohexyloxymethoxycarbonyl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid

C22H28F2O13S — CID 154992497

IUPAC2-[4-[[9-(cyclohexyloxymethoxycarbonyl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCC(OC(=O)CCC(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OCOC1CCCCC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C22H28F2O13S/c1-10(22(23,24)38(29,30)31)34-12(25)7-8-13(26)35-18-16-14(15-17(36-16)19(18)37-21(15)28)20(27)33-9-32-11-5-3-2-4-6-11/h10-11,14-19H,2-9H2,1H3,(H,29,30,31)
InChIKeyTWBMLIBRLQUPBX-UHFFFAOYSA-N
MW570.52 g/mol
LogP0.88
Rot. Bonds11

About 2-[4-[[9-(cyclohexyloxymethoxycarbonyl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid

2-[4-[[9-(cyclohexyloxymethoxycarbonyl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 154992497) has the molecular formula C22H28F2O13S and a molecular weight of 570.52 g/mol. Its IUPAC name is 2-[4-[[9-(cyclohexyloxymethoxycarbonyl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[4-[[9-(cyclohexyloxymethoxycarbonyl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
PubChem CID154992497
Molecular FormulaC22H28F2O13S
Molecular Weight570.52 g/mol
Exact Mass570.12
IUPAC Name2-[4-[[9-(cyclohexyloxymethoxycarbonyl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCC(OC(=O)CCC(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OCOC1CCCCC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C22H28F2O13S/c1-10(22(23,24)38(29,30)31)34-12(25)7-8-13(26)35-18-16-14(15-17(36-16)19(18)37-21(15)28)20(27)33-9-32-11-5-3-2-4-6-11/h10-11,14-19H,2-9H2,1H3,(H,29,30,31)
InChIKeyTWBMLIBRLQUPBX-UHFFFAOYSA-N
XLogP0.88
TPSA178.03 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.52
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[9-(cyclohexyloxymethoxycarbonyl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The IUPAC name of 2-[4-[[9-(cyclohexyloxymethoxycarbonyl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid (CID 154992497) is 2-[4-[[9-(cyclohexyloxymethoxycarbonyl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[4-[[9-(cyclohexyloxymethoxycarbonyl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[4-[[9-(cyclohexyloxymethoxycarbonyl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid is CC(OC(=O)CCC(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OCOC1CCCCC1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[4-[[9-(cyclohexyloxymethoxycarbonyl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is TWBMLIBRLQUPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2O13S/c1-10(22(23,24)38(29,30)31)34-12(25)7-8-13(26)35-18-16-14(15-17(36-16)19(18)37-21(15)28)20(27)33-9-32-11-5-3-2-4-6-11/h10-11,14-19H,2-9H2,1H3,(H,29,30,31).
What are the key properties of 2-[4-[[9-(cyclohexyloxymethoxycarbonyl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid?
2-[4-[[9-(cyclohexyloxymethoxycarbonyl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 570.52 g/mol, XLogP of 0.88, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[9-(cyclohexyloxymethoxycarbonyl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 154992497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).